2-{1,9-dimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}-N-methylpyridine-3-carboxamide

• ChemBase编号: 646783
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1(N2CC3(N(CC2)C)CCN(C(=O)CC3)C)c(C(=O)NC)cccn1
• Canonical SMILES: CNC(=O)c1cccnc1N1CCN(C2(C1)CCC(=O)N(CC2)C)C
• InChI: InChI=1S/C18H27N5O2/c1-19-17(25)14-5-4-9-20-16(14)23-12-11-22(3)18(13-23)7-6-15(24)21(2)10-8-18/h4-5,9H,6-8,10-13H2,1-3H3,(H,19,25)
• InChIKey: JRAYQYPUAOJDSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1,9-dimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}-N-methylpyridine-3-carboxamide
• IUPAC传统名: 2-{1,9-dimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}-N-methylpyridine-3-carboxamide
• 别名: 2-(1,9-dimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodec-4-yl)-N-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.105123
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7246974
• LogD (pH = 7.4): -0.9409476
• Log P: -0.10445194
• 摩尔折射率: 98.2792 cm^3
• 极化性: 36.796955 Å^3
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.2
• LOG S: -3.2
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 2